Inorganic Solid Phases

CsPbBr3, ht, cubic (CsPbBr3 ht2, T = 408.0(5) K) Crystal Structure

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General Information

  • Phase Label(s): CsPbBr3 ht2
  • Structure Class(es): perovskite
  • Classification by Properties: nonmetal
  • Mineral Name(s): –
  • Pearson Symbol: cP5
  • Space Group: 221
  • Phase Prototype: CaTiO3
  • Measurement Detail(s): automatic diffractometer; United Kingdom, Harwell, Atomic Energy Research Establishment, PLUTO reactor, PANDA (determination of structural parameters), neutrons (determination of structural parameters), T = 408.0(5) K (determination of structural parameters)
  • Phase Class(es): –
  • Compound Class(es): bromide
  • Interpretation Detail(s): complete structure determined; anharmonic displacement parameters determined; temperature dependence studied, least-squares refinement, R = 0.0334; wR = 0.0471
  • Sample Detail(s): single crystal, 5 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: CsPbBr3
  • Alphabetic Formula: Br3CsPb
  • Published Formula: CsPbBr3, ht, cubic
  • Refined Formula: Br3CsPb
  • Wyckoff Sequence: 221,dba
  • Z Formula Units: 1
  • Density: ρ = 4.75 Mg·m−3
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Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
B11 [nm2]
B22 [nm2]
B33 [nm2]
B12 [nm2]
B13 [nm2]
B23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1503679

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

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